magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C15H8MgO6+2 — CID 42646237

IUPACmagnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Mg+2]
InChIInChI=1S/C15H8O6.Mg/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;/h1-5,16-17H,(H,20,21);/q;+2
InChIKeyMMFBUSPKWAYJAQ-UHFFFAOYSA-N
MW308.53 g/mol
LogP1.19
Rot. Bonds1

About magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 42646237) has the molecular formula C15H8MgO6+2 and a molecular weight of 308.53 g/mol. Its IUPAC name is magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Namemagnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID42646237
Molecular FormulaC15H8MgO6+2
Molecular Weight308.53 g/mol
Exact Mass308.02
IUPAC Namemagnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Mg+2]
InChIInChI=1S/C15H8O6.Mg/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;/h1-5,16-17H,(H,20,21);/q;+2
InChIKeyMMFBUSPKWAYJAQ-UHFFFAOYSA-N
XLogP1.19
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.53
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
4,5-dihydroxy-9-methylidene-10-oxoanthracene-2-carboxylic acid
CID 89319267
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
potassium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 42646236
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
(3S,4S,5S,6S)-6-(6-carboxy-8-hydroxy-9,10-dioxoanthracen-1-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46782877
4-ethoxycarbonyl-8-hydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54597552
4-bromoaniline;N-(4-bromophenyl)-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid;molecular iodine;triiodide;hydroiodide
CID 160683144
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70686583
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060

Frequently Asked Questions

What is the IUPAC name of magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 42646237) is magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Mg+2].
What is the InChIKey of magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is MMFBUSPKWAYJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6.Mg/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17;/h1-5,16-17H,(H,20,21);/q;+2.
What are the key properties of magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 308.53 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 42646237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).